Molecule card · MolClass #22275

3908

3908: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22275
InChIKey: LMHFMJFERYSQOC-SANMLTNESA-N
Canonical SMILES: CCNC(=N)c1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCCC4
Standard InChI: InChI=1S/C28H34N4O3S/c1-2-30-27(29)23-13-11-21(12-14-23)19-26(28(33)32-17-7-3-4-8-18-32)31-36(34,35)25-16-15-22-9-5-6-10-24(22)20-25/h5-6,9-16,20,26,31H,2-4,7-8,17-19H2,1H3,(H2,29,30)/t26-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

41#18747
1545#20027
1570#20045
2773#21201
2782#21210
3801#22174
4938#23259

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.662 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.14; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3908